CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190117 (104208)

Formula C₁₇H₁₆O₆

MW 316.31

InChIKey ITTMSOHPADBFBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 2.1723

PSA 88.38

MR 80.7168

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.08572

PM7_Total_Energy_ev -4074.8441

PM7_Electronic_Energy_ev -28911.17237

PM7_Dipole_Debye 2.42772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 311.3

PM7_COSMO_Volue_cubic_ang 347.27

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.6075

PM7_Electronigativity_ev 4.6075

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.4774251662971176

OPENEYE_Name (6~{a}~{S},7~{R},12~{a}~{R})-10-methoxy-5,6~{a},7,12~{a}-tetrahydroisochromeno[4,3-b]chromene-2,3,7-triol

SMILES c1cc(cc2c1C(C3C(O2)c4cc(c(cc4CO3)O)O)O)OC

Canonical_SMILES COc1ccc2c(c1)O[C@H]1[C@H]([C@@H]2O)OCc2c1cc(O)c(c2)O

InChI 1/C17H16O6/c1-21-9-2-3-10-14(5-9)23-16-11-6-13(19)12(18)4-8(11)7-22-17(16)15(10)20/h2-6,15-20H,7H2,1H3

InChI_3D 1S/C17H16O6/c1-21-9-2-3-10-14(5-9)23-16-11-6-13(19)12(18)4-8(11)7-22-17(16)15(10)20/h2-6,15-20H,7H2,1H3/t15-,16-,17+/m1/s1

AuxInfo 1/0/N:17,2,1,3,5,4,13,7,10,6,8,11,12,9,15,14,16,20,21,22,23,19,18/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4s7;s5d6;s2d5;s3;s4d11;s7;s8;s6;s14s15;;s9s14;s13s16;s11;s12;s15;s10s17;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s17;s17;s20;s21;s22;/rC:-5.2449,-2.9996,0;-6.1156,-2.5002,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;;-.874,.5136,0;-.8964,-2.5132,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-7.8476,-1.4965,0;-3.5031,-.9878,0;-1.771,-3.0096,0;.8705,.4921,0;-.8652,1.5136,0;-2.8724,-3.7745,0;-6.9831,-.994,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2449,-.4818,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.6293,-.9988,0;-3.8348,-3.3872,0;-2.2013,-2.2571,0;-7.5964,-1.9288,0;-8.0989,-1.0643,0;-8.2799,-1.7478,0;.8751,.9921,0;-1.296,1.7673,0;-3.0455,-4.2436,0;

Duplicates ChEBI190117

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190117.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190117.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190117.sdf

Formula	C₁₇H₁₆O₆
MW	316.31
InChIKey	ITTMSOHPADBFBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	2.1723
PSA	88.38
MR	80.7168
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.08572
PM7_Total_Energy_ev	-4074.8441
PM7_Electronic_Energy_ev	-28911.17237
PM7_Dipole_Debye	2.42772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	311.3
PM7_COSMO_Volue_cubic_ang	347.27
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.6075
PM7_Electronigativity_ev	4.6075
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.4774251662971176
OPENEYE_Name	(6~{a}~{S},7~{R},12~{a}~{R})-10-methoxy-5,6~{a},7,12~{a}-tetrahydroisochromeno[4,3-b]chromene-2,3,7-triol
SMILES	c1cc(cc2c1C(C3C(O2)c4cc(c(cc4CO3)O)O)O)OC
Canonical_SMILES	COc1ccc2c(c1)O[C@H]1[C@H]([C@@H]2O)OCc2c1cc(O)c(c2)O
InChI	1/C17H16O6/c1-21-9-2-3-10-14(5-9)23-16-11-6-13(19)12(18)4-8(11)7-22-17(16)15(10)20/h2-6,15-20H,7H2,1H3
InChI_3D	1S/C17H16O6/c1-21-9-2-3-10-14(5-9)23-16-11-6-13(19)12(18)4-8(11)7-22-17(16)15(10)20/h2-6,15-20H,7H2,1H3/t15-,16-,17+/m1/s1
AuxInfo	1/0/N:17,2,1,3,5,4,13,7,10,6,8,11,12,9,15,14,16,20,21,22,23,19,18/rA:39cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4s7;s5d6;s2d5;s3;s4d11;s7;s8;s6;s14s15;;s9s14;s13s16;s11;s12;s15;s10s17;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s17;s17;s17;s20;s21;s22;/rC:-5.2449,-2.9996,0;-6.1156,-2.5002,0;-.0106,-1.0132,0;-1.7588,.0143,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;;-.874,.5136,0;-.8964,-2.5132,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-7.8476,-1.4965,0;-3.5031,-.9878,0;-1.771,-3.0096,0;.8705,.4921,0;-.8652,1.5136,0;-2.8724,-3.7745,0;-6.9831,-.994,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;.4201,-1.2671,0;-2.1902,.267,0;-5.2449,-.4818,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.6293,-.9988,0;-3.8348,-3.3872,0;-2.2013,-2.2571,0;-7.5964,-1.9288,0;-8.0989,-1.0643,0;-8.2799,-1.7478,0;.8751,.9921,0;-1.296,1.7673,0;-3.0455,-4.2436,0;
Duplicates	ChEBI190117
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190117.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190117.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190117.sdf